[
  {
    "molid": "mol8337",
    "smiles": "Nc1ncc2nn[nH]c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc2nn[nH]c2n1",
        "std_free_energy": -6.020773410797119,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc2[nH]nnc2c[nH+]1",
        "std_free_energy": 3.2315618991851807,
        "relative_population": 0.10309938650996528
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ncc2nn[nH]c2[nH+]1",
        "std_free_energy": 3.5637295246124268,
        "relative_population": 0.07396010418177379
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1ncc2nn[nH]c2n1",
        "std_free_energy": 3.9346070289611816,
        "relative_population": 0.05104197384458531
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1ncc2n[nH+][nH]c2n1",
        "std_free_energy": 1.5235286951065063,
        "relative_population": 0.5689125005147279
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1ncc2[nH+]n[nH]c2n1",
        "std_free_energy": 2.5541181564331055,
        "relative_population": 0.20298603494894785
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ncc2nn[n-]c2n1",
        "std_free_energy": -6.546938419342041,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.51,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]